2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate

C21H20N3O4S- — CID 7462429

IUPAC2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate
SMILESCC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCC(=O)[O-])NC(=S)N1
InChIInChI=1S/C21H21N3O4S/c1-13-18(20(27)22-11-14-7-3-2-4-8-14)19(24-21(29)23-13)15-9-5-6-10-16(15)28-12-17(25)26/h2-10,19H,11-12H2,1H3,(H,22,27)(H,25,26)(H2,23,24,29)/p-1/t19-/m1/s1
InChIKeyULPPGPGTIRXPOJ-LJQANCHMSA-M
MW410.48 g/mol
LogP0.92
Rot. Bonds7

About 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate

2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate (PubChem CID 7462429) has the molecular formula C21H20N3O4S- and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate
PubChem CID7462429
Molecular FormulaC21H20N3O4S-
Molecular Weight410.48 g/mol
Exact Mass410.12
IUPAC Name2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate
SMILESCC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCC(=O)[O-])NC(=S)N1
InChIInChI=1S/C21H21N3O4S/c1-13-18(20(27)22-11-14-7-3-2-4-8-14)19(24-21(29)23-13)15-9-5-6-10-16(15)28-12-17(25)26/h2-10,19H,11-12H2,1H3,(H,22,27)(H,25,26)(H2,23,24,29)/p-1/t19-/m1/s1
InChIKeyULPPGPGTIRXPOJ-LJQANCHMSA-M
XLogP0.92
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2984592
ethyl (4S)-4-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1302520
ethyl (4R)-4-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1302522
N-benzyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 177465049
(4S)-N-benzyl-4-(2-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1017425
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
(4R)-N-benzyl-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 29055936
methyl (4S)-4-[2-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1041116
(4S)-N-benzyl-6-methyl-4-(4-methylsulfanylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1249613
(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19581386
N-benzyl-4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2971949

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate?
The IUPAC name of 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate (CID 7462429) is 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate is CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCC(=O)[O-])NC(=S)N1.
What is the InChIKey of 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate?
The InChIKey is ULPPGPGTIRXPOJ-LJQANCHMSA-M. The full InChI is InChI=1S/C21H21N3O4S/c1-13-18(20(27)22-11-14-7-3-2-4-8-14)19(24-21(29)23-13)15-9-5-6-10-16(15)28-12-17(25)26/h2-10,19H,11-12H2,1H3,(H,22,27)(H,25,26)(H2,23,24,29)/p-1/t19-/m1/s1.
What are the key properties of 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate?
2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate has a molecular weight of 410.48 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate is sourced from PubChem (CID 7462429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).